Atomistic Computer Modeling of Materials

3 credits · College of Engineering catalogue

Advisory Prerequisite: Introductory quantum mechanics recommended, but not required. Enforced Prerequisite: None. (3 credits) Describes the core methods used to simulate matter at the atomic scale. Topics include: Structure of matter and interatomic potentials; High-performance computing; Electronic structure methods; Molecular dynamics; Monte Carlo; Transition state theory; Accelerated dynamics and multi-scale modeling. Applications of these methods are illustrated in hands-on laboratories involving research-caliber simulation tools.